(5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C21H21N3O5S — CID 2292369

IUPAC(5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2cccs2)C1=O
InChIInChI=1S/C21H21N3O5S/c1-28-18-12-15(23-6-8-29-9-7-23)5-4-14(18)11-17-19(25)22-21(27)24(20(17)26)13-16-3-2-10-30-16/h2-5,10-12H,6-9,13H2,1H3,(H,22,25,27)/b17-11+
InChIKeyVUJJROIHZYNHNT-GZTJUZNOSA-N
MW427.48 g/mol
LogP2.26
Rot. Bonds5

About (5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2292369) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2292369
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name(5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2cccs2)C1=O
InChIInChI=1S/C21H21N3O5S/c1-28-18-12-15(23-6-8-29-9-7-23)5-4-14(18)11-17-19(25)22-21(27)24(20(17)26)13-16-3-2-10-30-16/h2-5,10-12H,6-9,13H2,1H3,(H,22,25,27)/b17-11+
InChIKeyVUJJROIHZYNHNT-GZTJUZNOSA-N
XLogP2.26
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 2292369) is (5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2cccs2)C1=O.
What is the InChIKey of (5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VUJJROIHZYNHNT-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-28-18-12-15(23-6-8-29-9-7-23)5-4-14(18)11-17-19(25)22-21(27)24(20(17)26)13-16-3-2-10-30-16/h2-5,10-12H,6-9,13H2,1H3,(H,22,25,27)/b17-11+.
What are the key properties of (5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 427.48 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2292369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).